The Shape of Native Plant Cellulose Microfibrils

Abstract Determining the shape of plant cellulose microfibrils is critical for understanding plant cell wall molecular architecture and conversion of cellulose into biofuels. Only recently has it been determined that these cellulose microfibrils are composed of 18 cellulose chains rather than 36 pol...

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Autores principales:	James D. Kubicki, Hui Yang, Daisuke Sawada, Hugh O’Neill, Daniel Oehme, Daniel Cosgrove
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Cellulose Microfibrils (CMF) Plant CMF WAXS Diffractograms Wide-angle X-ray Diffraction (WAXS) WAXS Peak Medicine R Science Q
Acceso en línea:	https://doaj.org/article/b8c5d32b35184f31badf469412f94867
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spelling	oai:doaj.org-article:b8c5d32b35184f31badf469412f948672021-12-02T15:09:11ZThe Shape of Native Plant Cellulose Microfibrils10.1038/s41598-018-32211-w2045-2322https://doaj.org/article/b8c5d32b35184f31badf469412f948672018-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-32211-whttps://doaj.org/toc/2045-2322Abstract Determining the shape of plant cellulose microfibrils is critical for understanding plant cell wall molecular architecture and conversion of cellulose into biofuels. Only recently has it been determined that these cellulose microfibrils are composed of 18 cellulose chains rather than 36 polymers arranged in a diamond-shaped pattern. This study uses density functional theory calculations to model three possible habits for the 18-chain microfibril and compares the calculated energies, structures, 13C NMR chemical shifts and WAXS diffractograms of each to evaluate which shape is most probable. Each model is capable of reproducing experimentally-observed data to some extent, but based on relative theoretical energies and reasonable reproduction of all variables considered, a microfibril based on 5 layers in a 34443 arrangement is predicted to be the most probable. A habit based on a 234432 arrangement is slightly less favored, and a 6 × 3 arrangement is considered improbable.James D. KubickiHui YangDaisuke SawadaHugh O’NeillDaniel OehmeDaniel CosgroveNature PortfolioarticleCellulose Microfibrils (CMF)Plant CMFWAXS DiffractogramsWide-angle X-ray Diffraction (WAXS)WAXS PeakMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-8 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Cellulose Microfibrils (CMF) Plant CMF WAXS Diffractograms Wide-angle X-ray Diffraction (WAXS) WAXS Peak Medicine R Science Q
spellingShingle	Cellulose Microfibrils (CMF) Plant CMF WAXS Diffractograms Wide-angle X-ray Diffraction (WAXS) WAXS Peak Medicine R Science Q James D. Kubicki Hui Yang Daisuke Sawada Hugh O’Neill Daniel Oehme Daniel Cosgrove The Shape of Native Plant Cellulose Microfibrils
description	Abstract Determining the shape of plant cellulose microfibrils is critical for understanding plant cell wall molecular architecture and conversion of cellulose into biofuels. Only recently has it been determined that these cellulose microfibrils are composed of 18 cellulose chains rather than 36 polymers arranged in a diamond-shaped pattern. This study uses density functional theory calculations to model three possible habits for the 18-chain microfibril and compares the calculated energies, structures, 13C NMR chemical shifts and WAXS diffractograms of each to evaluate which shape is most probable. Each model is capable of reproducing experimentally-observed data to some extent, but based on relative theoretical energies and reasonable reproduction of all variables considered, a microfibril based on 5 layers in a 34443 arrangement is predicted to be the most probable. A habit based on a 234432 arrangement is slightly less favored, and a 6 × 3 arrangement is considered improbable.
format	article
author	James D. Kubicki Hui Yang Daisuke Sawada Hugh O’Neill Daniel Oehme Daniel Cosgrove
author_facet	James D. Kubicki Hui Yang Daisuke Sawada Hugh O’Neill Daniel Oehme Daniel Cosgrove
author_sort	James D. Kubicki
title	The Shape of Native Plant Cellulose Microfibrils
title_short	The Shape of Native Plant Cellulose Microfibrils
title_full	The Shape of Native Plant Cellulose Microfibrils
title_fullStr	The Shape of Native Plant Cellulose Microfibrils
title_full_unstemmed	The Shape of Native Plant Cellulose Microfibrils
title_sort	shape of native plant cellulose microfibrils
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/b8c5d32b35184f31badf469412f94867
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The Shape of Native Plant Cellulose Microfibrils

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